MMsINC Database Search


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MMsINC code: MMs02306384

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O(\N=C\c1cccnc1)CCC

InChI:

InChI=1/C9H12N2O/c1-2-6-12-11-8-9-4-3-5-10-7-9/h3-5,7-8H,2,6H2,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1947 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -0.88938	SlogP: 1.8421	Reactive groups: 0

Topological Properties
Globularity: 0.0143905	Sterimol/B1: 2.37583	Sterimol/B2: 2.37675	Sterimol/B3: 3.14558
Sterimol/B4: 4.02356	Sterimol/L: 14.5488

Surface and Volume Properties
Accessible surface: 403.376	Positive charged surface: 308.141	Negative charged surface: 95.2355	Volume: 173.5
Hydrophobic surface: 328.224	Hydrophilic surface: 75.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.